3-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraen-4-yl)-N-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethyl]propanamide

C36H37BF2N8O3S — CID 71458941

IUPAC3-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraen-4-yl)-N-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethyl]propanamide
SMILESO=C(CCC1=[N+]2C(C=C1)Cc1ccc(-c3cccs3)n1[B-]2(F)F)NCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIInChI=1S/C36H37BF2N8O3S/c38-37(39)46-25(9-10-26(46)23-27-11-13-31(47(27)37)32-8-4-22-51-32)12-14-33(48)40-16-17-43-18-20-44(21-19-43)24-34(49)45-30-7-2-1-5-28(30)36(50)42-29-6-3-15-41-35(29)45/h1-11,13,15,22,26H,12,14,16-21,23-24H2,(H,40,48)(H,42,50)
InChIKeyBCCYRCSRTUSFGK-UHFFFAOYSA-N
MW710.62 g/mol
LogP4.23
Rot. Bonds9

About 3-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraen-4-yl)-N-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethyl]propanamide

3-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraen-4-yl)-N-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethyl]propanamide (PubChem CID 71458941) has the molecular formula C36H37BF2N8O3S and a molecular weight of 710.62 g/mol. Its IUPAC name is 3-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraen-4-yl)-N-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethyl]propanamide.

Molecular Properties

Compound Name3-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraen-4-yl)-N-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethyl]propanamide
PubChem CID71458941
Molecular FormulaC36H37BF2N8O3S
Molecular Weight710.62 g/mol
Exact Mass710.28
IUPAC Name3-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraen-4-yl)-N-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethyl]propanamide
SMILESO=C(CCC1=[N+]2C(C=C1)Cc1ccc(-c3cccs3)n1[B-]2(F)F)NCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIInChI=1S/C36H37BF2N8O3S/c38-37(39)46-25(9-10-26(46)23-27-11-13-31(47(27)37)32-8-4-22-51-32)12-14-33(48)40-16-17-43-18-20-44(21-19-43)24-34(49)45-30-7-2-1-5-28(30)36(50)42-29-6-3-15-41-35(29)45/h1-11,13,15,22,26H,12,14,16-21,23-24H2,(H,40,48)(H,42,50)
InChIKeyBCCYRCSRTUSFGK-UHFFFAOYSA-N
XLogP4.23
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.62
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraen-4-yl)-N-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraen-4-yl)-N-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethyl]propanamide?
The IUPAC name of 3-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraen-4-yl)-N-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethyl]propanamide (CID 71458941) is 3-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraen-4-yl)-N-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethyl]propanamide.
What is the SMILES notation for 3-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraen-4-yl)-N-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethyl]propanamide?
The canonical SMILES for 3-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraen-4-yl)-N-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethyl]propanamide is O=C(CCC1=[N+]2C(C=C1)Cc1ccc(-c3cccs3)n1[B-]2(F)F)NCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1.
What is the InChIKey of 3-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraen-4-yl)-N-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethyl]propanamide?
The InChIKey is BCCYRCSRTUSFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37BF2N8O3S/c38-37(39)46-25(9-10-26(46)23-27-11-13-31(47(27)37)32-8-4-22-51-32)12-14-33(48)40-16-17-43-18-20-44(21-19-43)24-34(49)45-30-7-2-1-5-28(30)36(50)42-29-6-3-15-41-35(29)45/h1-11,13,15,22,26H,12,14,16-21,23-24H2,(H,40,48)(H,42,50).
What are the key properties of 3-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraen-4-yl)-N-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethyl]propanamide?
3-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraen-4-yl)-N-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethyl]propanamide has a molecular weight of 710.62 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraen-4-yl)-N-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethyl]propanamide is sourced from PubChem (CID 71458941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).